Example: Vibronic-Structure Tracking: Naphthalene¶

Download Naphthalene_VST.run

#!/bin/sh


# Calculation of a vibrationally resolved electronically excited
# state spectrum with the VG-FC vibronic-structure tracking (VST)
# method of the molecule naphthalene.
# Important is to be at the ground state geometry of naphthalene.
# Note that a geometry optimization of naphthalene is skipped here,
# but we do use optimized coordinates.

# The lowest singlet-singlet excitation of naphthalene and
# its excited state gradient is calculated at the optimized 
# ground state geometry of naphthalene.

# In the single point calculation the 'Gradients' are requested in the properties block
# In addition one needs to include the EXCITATIONS key and the EXCITEDGO key such that the
# excited state nuclear gradients are calculated.

AMS_JOBNAME=ES $AMSBIN/ams <<eor
System
  atoms
     C 0.0  0.705203949620  2.423171793837
     C 0.0  1.398484082024  1.236799665234
     C 0.0 -1.398484082024  1.236799665234
     C 0.0  0.715180917267  0.0
     C 0.0 -0.705203949620  2.423171793837
     C 0.0 -0.715180917267  0.0
     C 0.0  1.398484082024 -1.236799665234
     C 0.0  0.705203949620 -2.423171793837
     C 0.0 -0.705203949620 -2.423171793837
     C 0.0 -1.398484082024 -1.236799665234
     H 0.0  2.493594473281  1.232860022766
     H 0.0  1.244970418595  3.374117886966
     H 0.0 -1.244970418595  3.374117886966
     H 0.0 -2.493594473281  1.232860022766
     H 0.0 -2.493594473281 -1.232860022766
     H 0.0 -1.244970418595 -3.374117886966
     H 0.0  1.244970418595 -3.374117886966
     H 0.0  2.493594473281 -1.232860022766
  end
end

Task SinglePoint

Properties
    Gradients Yes
End

Engine ADF
  excitations
    lowest 1
    nto
    onlysing
  end
  excitedgo
    allgradients
  end
  basis
    type DZ
    core None
  end
EndEngine
eor

# The calculation of the vibrationally resolved spectrum of the lowest
# singlet excited state of naphthalene is calculated with the VG-FC VST method.
# The excited state gradient is read from the file ES.results/adf.rkf.

AMS_JOBNAME=VibronicStructure "$AMSBIN/ams" <<eor
    Task VibrationalAnalysis
    System
        Atoms
            C 0.0  0.705203949620  2.423171793837
            C 0.0  1.398484082024  1.236799665234
            C 0.0 -1.398484082024  1.236799665234
            C 0.0  0.715180917267  0.0
            C 0.0 -0.705203949620  2.423171793837
            C 0.0 -0.715180917267  0.0
            C 0.0  1.398484082024 -1.236799665234
            C 0.0  0.705203949620 -2.423171793837
            C 0.0 -0.705203949620 -2.423171793837
            C 0.0 -1.398484082024 -1.236799665234
            H 0.0  2.493594473281  1.232860022766
            H 0.0  1.244970418595  3.374117886966
            H 0.0 -1.244970418595  3.374117886966
            H 0.0 -2.493594473281  1.232860022766
            H 0.0 -2.493594473281 -1.232860022766
            H 0.0 -1.244970418595 -3.374117886966
            H 0.0  1.244970418595 -3.374117886966
            H 0.0  2.493594473281 -1.232860022766
        End
    End
    VibrationalAnalysis
        Type VibronicStructureTracking
        AbsorptionSpectrum
            LineWidth 50.0
            AbsorptionRange -200.0 4000.0
        End
        ExcitationSettings
            ExcitationFile ES.results/adf.rkf
            Singlet
                B2.u 1
            End
        End
    End
    Engine ADF
        basis
            Type DZ
            Core None
        End
    EndEngine
eor